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CHEMBRIDGE-ZINC00100786

 MMsINC code: MMs00587924
Type: Neutral
Formula: C14H24N5+
SMILES:   [NH2+]=C(NC1CCCCCC1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H23N5/c1-10-9-11(2)17-14(16-10)19-13(15)18-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H3,15,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=-74.2203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.381 g/mol  logS: -3.7223  SlogP: 0.93284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413819  Sterimol/B1: 2.00572  Sterimol/B2: 2.76569  Sterimol/B3: 3.76503
  Sterimol/B4: 7.10528  Sterimol/L: 16.1869 
 
 Surface and Volume Properties
  Accessible surface: 535.849  Positive charged surface: 418.821  Negative charged surface: 117.027  Volume: 277.25
  Hydrophobic surface: 436.997  Hydrophilic surface: 98.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00587925
CHEMBRIDGE-ZINC00100786